From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Wed Jun 13 2007 - 10:30:29 CDT
I'm not sure if that's possible or not. Another way you could do it though
is to write a loop into your script that only runs when the timestep is
below 10000.
-----Original Message-----
From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf
Of Cesar Luis Avila
Sent: Wednesday, June 13, 2007 9:42 AM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: Turning off tcl forces
During membrane equilibration I was using Alek's keep_water_out.tcl
script. After running 10000 steps I wanted to turn off the tcl forces ,
and run for another 200000 steps.
tclForces on
run 10000
tclForces off
run 200000
After the first 10000 steps it stopped with the message
TCL: Reassign waters to push at step: 10000
TCL: Setting parameter tclForces to off
FATAL ERROR: Setting parameter tclForces from script failed!
I guess it is not possible to turn off Tcl Forces within the same
script? Or am I using the wrong command?
Regards
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